[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate

C20H20FNO4S — CID 7791344

IUPAC[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
SMILESC[C@@H]1CCN(C(=O)COC(=O)COc2ccc(F)cc2)c2ccccc2S1
InChIInChI=1S/C20H20FNO4S/c1-14-10-11-22(17-4-2-3-5-18(17)27-14)19(23)12-26-20(24)13-25-16-8-6-15(21)7-9-16/h2-9,14H,10-13H2,1H3/t14-/m1/s1
InChIKeyZVHOMJXJBOVFPN-CQSZACIVSA-N
MW389.45 g/mol
LogP3.67
Rot. Bonds5

About [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate

[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate (PubChem CID 7791344) has the molecular formula C20H20FNO4S and a molecular weight of 389.45 g/mol. Its IUPAC name is [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
PubChem CID7791344
Molecular FormulaC20H20FNO4S
Molecular Weight389.45 g/mol
Exact Mass389.11
IUPAC Name[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
SMILESC[C@@H]1CCN(C(=O)COC(=O)COc2ccc(F)cc2)c2ccccc2S1
InChIInChI=1S/C20H20FNO4S/c1-14-10-11-22(17-4-2-3-5-18(17)27-14)19(23)12-26-20(24)13-25-16-8-6-15(21)7-9-16/h2-9,14H,10-13H2,1H3/t14-/m1/s1
InChIKeyZVHOMJXJBOVFPN-CQSZACIVSA-N
XLogP3.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate?
The IUPAC name of [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate (CID 7791344) is [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate.
What is the SMILES notation for [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate?
The canonical SMILES for [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate is C[C@@H]1CCN(C(=O)COC(=O)COc2ccc(F)cc2)c2ccccc2S1.
What is the InChIKey of [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate?
The InChIKey is ZVHOMJXJBOVFPN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20FNO4S/c1-14-10-11-22(17-4-2-3-5-18(17)27-14)19(23)12-26-20(24)13-25-16-8-6-15(21)7-9-16/h2-9,14H,10-13H2,1H3/t14-/m1/s1.
What are the key properties of [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate?
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate has a molecular weight of 389.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate is sourced from PubChem (CID 7791344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).